2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 776874
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(CC(=O)N2CCC(C(CC(C)C)O)CC2)c(nc(nc1C)N)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N)CC(C)C
• InChI: InChI=1S/C18H30N4O2/c1-11(2)9-16(23)14-5-7-22(8-6-14)17(24)10-15-12(3)20-18(19)21-13(15)4/h11,14,16,23H,5-10H2,1-4H3,(H2,19,20,21)
• InChIKey: KFSFLAHUXFECOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.93
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.718682
• LogD (pH = 7.4): 0.8871914
• Log P: 0.8898392
• 摩尔折射率: 96.1096 cm^3
• 极化性: 36.40966 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.934648
• 质子受体: 5